4-[(3-fluorophenyl)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 759133
• Molecular Formular: C15H16FN5O2S
• Molecular Mass: 349.3832432
• Monoisotopic Mass: 349.100874
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C15H16FN5O2S/c1-10-18-19-14(24-10)17-15(23)21-6-5-20(13(22)9-21)8-11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-9H2,1H3,(H,17,19,23)
• InChIKey: WMFBSCFOVULQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 4-(3-fluorobenzyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7211584
• LogD (pH = 7.4): 0.72063184
• Log P: 0.72116655
• Molar Refractivity: 89.1965 cm^3
• Polarizability: 32.3145 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.48
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3